Summary

IMPPAT Phytochemical identifier: IMPHY007449

Phytochemical name: Isotaxiresinol

Synonymous chemical names:
isotaxiresinol

External chemical identifiers:
CID:9841162, ChEMBL:CHEMBL1668111, ChEBI:70194, ZINC:ZINC000014435203, SureChEMBL:SCHEMBL13475141, MolPort-005-945-644

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1

InChIKey:
GQLVRVYXAHDDLB-PJFSTRORSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)O))O))))))))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.984

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Chemical structure download